4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen

C26H28N2O6S — CID 157428692

IUPAC4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
SMILESC[C@@H](O)CNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.[H][H]
InChIInChI=1S/C26H26N2O6S.H2/c1-17(29)15-27-35(31,32)21-8-5-18(6-9-21)22-4-2-3-20(28-22)14-25(30)26(11-12-26)19-7-10-23-24(13-19)34-16-33-23;/h2-10,13,17,27,29H,11-12,14-16H2,1H3;1H/t17-;/m1./s1
InChIKeyBQGRGFILFWICHA-UNTBIKODSA-N
MW496.59 g/mol
LogP3.23
Rot. Bonds9

About 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen (PubChem CID 157428692) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
PubChem CID157428692
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
SMILESC[C@@H](O)CNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.[H][H]
InChIInChI=1S/C26H26N2O6S.H2/c1-17(29)15-27-35(31,32)21-8-5-18(6-9-21)22-4-2-3-20(28-22)14-25(30)26(11-12-26)19-7-10-23-24(13-19)34-16-33-23;/h2-10,13,17,27,29H,11-12,14-16H2,1H3;1H/t17-;/m1./s1
InChIKeyBQGRGFILFWICHA-UNTBIKODSA-N
XLogP3.23
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid
CID 58347266
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide
CID 58347047
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;molecular hydrogen
CID 159460411
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 159324949
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen
CID 158766887
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
CID 58347329
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone
CID 58346986
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
CID 58347157
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166210
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-2-hydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161498124
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160965327
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
CID 123771744

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen (CID 157428692) is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen is C[C@@H](O)CNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.[H][H].
What is the InChIKey of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen?
The InChIKey is BQGRGFILFWICHA-UNTBIKODSA-N. The full InChI is InChI=1S/C26H26N2O6S.H2/c1-17(29)15-27-35(31,32)21-8-5-18(6-9-21)22-4-2-3-20(28-22)14-25(30)26(11-12-26)19-7-10-23-24(13-19)34-16-33-23;/h2-10,13,17,27,29H,11-12,14-16H2,1H3;1H/t17-;/m1./s1.
What are the key properties of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen?
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen has a molecular weight of 496.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157428692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).